ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-2-(1H-indol-3-yl)-5-methylimidazo[1,2-a]pyridin-3-amine | C24H22N4

N-(3,4-Dimethylphenyl)-2-(1H-indol-3-yl)-5-methylimidazo[1,2-a]pyridin-3-amine

  • Molecular FormulaC24H22N4
  • Average mass366.458 Da
  • Monoisotopic mass366.184448 Da
  • ChemSpider ID3597756

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Imidazo[1,2-a]pyridin-3-amine, N-(3,4-dimethylphenyl)-2-(1H-indol-3-yl)-5-methyl- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-2-(1H-indol-3-yl)-5-methylimidazo[1,2-a]pyridin-3-amin [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-(1H-indol-3-yl)-5-methylimidazo[1,2-a]pyridin-3-amine [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-2-(1H-indol-3-yl)-5-méthylimidazo[1,2-a]pyridin-3-amine [French] [ACD/IUPAC Name]
(3,4-Dimethyl-phenyl)-[2-(1H-indol-3-yl)-5-methyl-imidazo[1,2-a]pyridin-3-yl]-amine
861639-90-9 [RN]
AGN-PC-0LAENS
AKOS003637998
MCULE-4908021371
MolPort-002-628-426
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04733529 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.681
    Molar Refractivity: 113.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.98
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 41.49
    ACD/KOC (pH 5.5): 124.23
    ACD/LogD (pH 7.4): 4.64
    ACD/BCF (pH 7.4): 1433.37
    ACD/KOC (pH 7.4): 4291.72
    Polar Surface Area: 45 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 298.5±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-013  (Modified Grain method)
    Subcooled liquid VP: 4.32E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001667
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032152 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.066E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -14.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5033
   Biowin2 (Non-Linear Model)     :   0.0854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0298  (months      )
   Biowin4 (Primary Survey Model) :   3.0050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3210
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6068
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.76E-009 Pa (4.32E-011 mm Hg)
  Log Koa (Koawin est  ): 20.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  521 
       Octanol/air (Koa) model:  1.53E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.4080 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.233 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.319E+006
      Log Koc:  6.120 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.133 (BCF = 1.358e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.498E+013  hours   (6.243E+011 days)
    Half-Life from Model Lake : 1.635E+014  hours   (6.811E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.75e-006       0.641        1000       
   Water     1.86            1.44e+003    1000       
   Soil      46.8            2.88e+003    1000       
   Sediment  51.4            1.3e+004     0          
     Persistence Time: 5.62e+003 hr

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